1-methyl-9H-pyrido[3,4-b]indole

C48H40N8 — CID 67921366

IUPAC1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/4C12H10N2/c4*1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h4*2-7,14H,1H3
InChIKeyQMGUADRRXOBZRV-UHFFFAOYSA-N
MW728.90 g/mol
LogP12.10
Rot. Bonds

About 1-methyl-9H-pyrido[3,4-b]indole

1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 67921366) has the molecular formula C48H40N8 and a molecular weight of 728.90 g/mol. Its IUPAC name is 1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-9H-pyrido[3,4-b]indole
PubChem CID67921366
Molecular FormulaC48H40N8
Molecular Weight728.90 g/mol
Exact Mass728.34
IUPAC Name1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/4C12H10N2/c4*1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h4*2-7,14H,1H3
InChIKeyQMGUADRRXOBZRV-UHFFFAOYSA-N
XLogP12.10
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 512.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-methyl-9H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-9H-pyrido[3,4-b]indole (CID 67921366) is 1-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.Cc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of 1-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is QMGUADRRXOBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H10N2/c4*1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h4*2-7,14H,1H3.
What are the key properties of 1-methyl-9H-pyrido[3,4-b]indole?
1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 728.90 g/mol, XLogP of 12.10, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 67921366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).